GENERAL INFO

Title: 000220232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3Cl3O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2005.91360160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3231 -4.4279 -0.3817 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1022 -73.6622 -81.0611 -8.5100 -0.6459 0.6295

JOB |

Energies

Energy Value Units
SCF Done: -2005.91361093 Eh
Zero-point correction 0.051628 Eh
Thermal correction to Energy 0.062439 Eh
Thermal correction to Enthalpy 0.063383 Eh
Thermal correction to Gibbs Free Energy 0.013638 Eh
Sum of electronic and zero-point Energies -2005.861983 Eh
Sum of electronic and thermal Energies -2005.851172 Eh
Sum of electronic and thermal Enthalpies -2005.850228 Eh
Sum of electronic and thermal Free Energies -2005.899973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3993 -4.4380 0.0129 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6514 -73.5285 -81.1149 9.9761 0.0047 -0.0374

Report data Creative Commons License
This HTML file Creative Commons License